Spectrum PR100156 for Isonicotinic acid

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
Carboxylic acids
InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
TWBYWOBDOCUKOW-UHFFFAOYSA-N
C6H5NO2
123.0320284
O=C(O)C=1C=CN=CC1

Mass Spectral Metadata

NameValue
120 C
PR100156
2016.01.19 (Created 2009.09.10, modified 2011.05.06)
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
CC BY-SA
Acquisition and generation of the data is financially supported in part by CREST/JST.
123.03203
UPLC Q-Tof Premier, Waters
LC-ESI-QTOF
MS2
30 V
Continuum
600.0 L/Hr
400 C
LOW-ENERGY CID
ESI
3.0 kV
23.0 V
CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
positive
1.502822873664657
0.9337563518631175
124.03983
[M+H]+
1.3576284327932475 ppm
-1.6840000000684086E-4 Da